Gas injection displacement technology plays a critical role in enhancing coalbed methane (CBM) and mine gas extraction efficiency. Numerical simulation is essential for revealing multi-field coupling mechanisms and optimizing process parameters, effectively addressing challenges such as high field test costs and limited laboratory scalability. This study systematically reviews progress in modeling physical fields (e.g., flow and diffusion), focusing on multi-physical field coupling mechanisms and permeability model evolution. It conducts iterative numerical model analysis—from basic flow–diffusion to fully coupled THMC models—compares simulation software (COMSOL shows greater coupling depth and compatibility than COMET3), and characterizes key mechanisms. By systematically reviewing the key advancements in the fields of numerical simulation in recent years (including important achievements such as the Buddenberg–Wilke equation and the improved Palmer–Mansoori model), a decision-making framework was proposed based on these achievements, covering “Multi-physical Field Coupling Equation Selection, Key Parameter Calibration, Permeability Equation Selection, Model Validation and Error Correction” simulation error ≤10% in heterogeneous coal seams. Although general-purpose tools enable high-precision multi-physics coupling, improvements are still needed in modeling flow–diffusion mechanisms, heterogeneity, and chemical field integration. This study provides a systematic methodological reference for the engineering application of gas injection displacement numerical simulation, and the framework constructed hereby can also be extended to shale hydraulic fracturing and other related fields.